6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C20H13Br2N3O2S — CID 4120818

IUPAC6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCC(=NNc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1)c1ccccc1
InChIInChI=1S/C20H13Br2N3O2S/c1-11(12-5-3-2-4-6-12)24-25-20-23-17(10-28-20)15-8-13-7-14(21)9-16(22)18(13)27-19(15)26/h2-10H,1H3,(H,23,25)
InChIKeyFYXBMBPYXJVDTR-UHFFFAOYSA-N
MW519.22 g/mol
LogP6.28
Rot. Bonds4

About 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 4120818) has the molecular formula C20H13Br2N3O2S and a molecular weight of 519.22 g/mol. Its IUPAC name is 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID4120818
Molecular FormulaC20H13Br2N3O2S
Molecular Weight519.22 g/mol
Exact Mass516.91
IUPAC Name6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCC(=NNc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1)c1ccccc1
InChIInChI=1S/C20H13Br2N3O2S/c1-11(12-5-3-2-4-6-12)24-25-20-23-17(10-28-20)15-8-13-7-14(21)9-16(22)18(13)27-19(15)26/h2-10H,1H3,(H,23,25)
InChIKeyFYXBMBPYXJVDTR-UHFFFAOYSA-N
XLogP6.28
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.22
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-dibromo-3-[2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 6014883
6-chloro-3-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853770
8-methoxy-3-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 11144292
8-methoxy-3-[2-[(2Z)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 7573717
6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
CID 1111914
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 4006186
3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
CID 139210840
3-[2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900476
6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853771
N-[1-(4-bromophenyl)ethylideneamino]-4-(2,5-dimethylphenyl)-1,3-thiazol-2-amine
CID 3136093
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
4-naphthalen-2-yl-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-amine
CID 90665494

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 4120818) is 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is CC(=NNc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1)c1ccccc1.
What is the InChIKey of 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is FYXBMBPYXJVDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3O2S/c1-11(12-5-3-2-4-6-12)24-25-20-23-17(10-28-20)15-8-13-7-14(21)9-16(22)18(13)27-19(15)26/h2-10H,1H3,(H,23,25).
What are the key properties of 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 519.22 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 4120818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).